Results 61 to 70 of about 692,789 (165)

On the "Causality Paradox" of Time-Dependent Density Functional Theory [PDF]

, 2008
I show that the so-called causality paradox of time-dependent density functional theory arises from an incorrect formulation of the variational principle for the time evolution of the density. The correct formulation not only resolves the paradox in real
E. K. U. Gross, G. F. Giuliani, G. Vignale, Giovanni Vignale, P. Kramer   +4 more
core   +2 more sources

Wavelet-Based Linear-Response Time-Dependent Density-Functional Theory

, 2011
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron Gaussian-type orbital ...
Abe, Abe, Altomare, Amsler, Appleqvist, Arias, Bakhshiev, Basu, Bauernschmitt, Bayliss, Bayliss, Bayliss, Ben-Shlomo, Bhaarathi Natarajan, Birge, Burchak, Burke, Calais, Cashion, Casida, Casida, Casida, Casida, Casida, Casida, Casida, Casida, Castro, Ceperley, Chako, Chelikowsky, Christian Philouze, Cooley, Daniel, Daubechies, Daubechies, Davidson, Deslauriers, Dreuw, Feller, Fischer, Fischer, Fischer, Genovese, Genovese, Genovese, Genovese, Genovese, Goedecker, Goedecker, Gonze, Gopalakrishnan, Grabowski, Gross, Gross, Gross, Harder, Hilborn, Hilborn, Hilborn, Hirata, Hohenberg, Jamorski, Kohn, Kronik, Lippert, Liptay, Longuet-Higgins, Luigi Genovese, Mahan, Mann, Mark E. Casida, Marques, Marques, Maxim Y. Balakirev, McRae, Meyers, Mulliken, Murray, Neelov, Olga N. Burchak, Onida, Perdew, Runge, Schuchardt, te Velde, Thierry Deutsch, Ugi, van Leeuwen, Walnut, Weigang, Zare   +91 more
core   +1 more source

Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the GW plus Bethe-Salpeter approach

PHYSICAL REVIEW MATERIALS, 2019
We present band structure and optical absorption spectra obtained from density functional theory (DFT) and linear response time-dependent DFT (TDDFT) calculations using a screened range-separated hybrid (SRSH) functional, including spin-orbit coupling ...
Dahvyd Wing, J. Haber, Roy Noff, Bradford A. Barker, D. Egger, A. Ramasubramaniam, S. Louie, J. Neaton, L. Kronik   +8 more
semanticscholar   +1 more source

Exploring dynamical magnetism with time-dependent density-functional theory: from spin fluctuations to Gilbert damping

, 2002
We use time-dependent spin-density-functional theory to study dynamical magnetic phenomena. First, we recall that the local-spin-density approximation (LSDA) fails to account correctly for magnetic fluctuations in the paramagnetic state of iron and other
Capelle, K., Gyorffy, B. L.
core   +1 more source

Current-Density Functional Theory of the Response of Solids

, 2003
The response of an extended periodic system to a homogeneous field (of wave-vector $q=0$) cannot be obtained from a $q=0$ time-dependent density functional theory (TDDFT) calculation, because the Runge-Gross theorem does not apply.
B-X. Xu, C.A. Ullrich, E. Runge, E.K.U. Gross, F. Kootstra, G. Vignale, G. Vignale, G. Vignale, G.F. Bertsch, Ivo Souza, J. Autschbach, K. Kunc, Kieron Burke, L. Reining, L.X. Benedict, M. Petersilka, M. Rohlfing, M. van Faassen, N.T. Maitra, Neepa T. Maitra, P. Hohenberg, P.L. de Boeij, R. Cave, R.D. King-Smith, R.M. Martin, R.M. Pick, R.O. Jones, R.W. Nunes, R.W. Nunes, S. Albrecht, S.K. Ghosh, T.K. Ng, V. Ambegaokar, W. Kohn, W. Kohn, W. Kohn, W.G. Aulbur, X. Gonze, Y.-H. Kim   +38 more
core   +1 more source

Enhancing the applicability of multicomponent time-dependent density functional theory.

Journal of Chemical Physics, 2019
The multicomponent extension of time-dependent density functional theory (TDDFT) within the nuclear-electronic orbital (NEO) framework enables the calculation of both electronic and vibrational excitations simultaneously.
Tanner Culpitt, Yang Yang, Fabijan Pavošević, Z. Tao, S. Hammes‐Schiffer   +4 more
semanticscholar   +1 more source

A unified approach to the density-potential mapping in a family of time-dependent density functional theories

, 2011
It is shown that the density-potential mapping and the ${\cal V}$-representability problems in the time-dependent current density functional theory (TDCDFT) are reduced to the solution of a certain many-body nonlinear Schr\"odinger equation (NLSE).
Casida, Ghosh, I.V. Tokatly, Maitra, Marques, Runge, Tokatly, Tokatly, Tokatly, Tokatly, van Leeuwen, Vignale   +11 more
core   +1 more source

Exact subsystem time-dependent density-functional theory.

Journal of Chemical Physics, 2019
In this communication, we show that coupled subsystem time-dependent density functional theory (subsystem TDDFT) [J. Neugebauer, J. Chem. Phys. 126, 134116 (2007)] in combination with projection-based embedding (PbE) is an exact subsystem theory in the ...
Johannes Tölle, Michael Böckers, J. Neugebauer   +2 more
semanticscholar   +1 more source

Stochastic time-dependent current-density functional theory: a functional theory of open quantum systems

, 2008
The dynamics of a many-body system coupled to an external environment represents a fundamentally important problem. To this class of open quantum systems pertains the study of energy transport and dissipation, dephasing, quantum measurement and quantum ...
C. W. Gardiner, G. Vignale, H.-P. Breuer, J. Wilkie, Massimiliano Di Ventra, N. G. Van Kampen, P. E. Kloeden, R. D. Lord, Roberto D’Agosta, V. L. Ginzburg, W. H. Press   +10 more
core   +1 more source

Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies.

Journal of Physical Chemistry Letters, 2018
The quantum mechanical treatment of both electrons and protons in the calculation of excited state properties is critical for describing nonadiabatic processes such as photoinduced proton-coupled electron transfer.
Yang Yang, Tanner Culpitt, S. Hammes‐Schiffer   +2 more
semanticscholar   +1 more source